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Ac2Ho2Ni3

Alexandria ALEX

Alex-ID: agm009078446 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Ho2Ni3
Alex-ID
agm009078446
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.04
ų
Cell a
10.0821
Å
Cell b
10.0821
Å
Cell c
10.0821
Å
α angle
26.67
°
β angle
26.67
°
γ angle
26.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ho2Ni3
Ac
2.00 · 28.6%
Ho
2.00 · 28.6%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-36.4850
eV
Raw total energy
-36.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.9793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_554_spg166

Decomposition

Ac2Ni HoNi

Computed at

2024-03-17 18:22:58.863791

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009078446).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009078446
data_agm009078446
_cell_length_a     10.08206
_cell_length_b     10.08206
_cell_length_c     10.08206
_cell_angle_alpha  26.67064
_cell_angle_beta   26.67064
_cell_angle_gamma  26.67064
_cell_volume       182.04006
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.88524 0.88524 0.88524 1.00000
  Ac2 Ac 0.11476 0.11476 0.11476 1.00000
  Ho1 Ho 0.63308 0.63308 0.63308 1.00000
  Ho2 Ho 0.36692 0.36692 0.36692 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.72960 0.72960 0.72960 1.00000
  Ni3 Ni 0.27040 0.27040 0.27040 1.00000
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